Free Energy Perturbation (FEP): Another technique in the drug discovery toolbox
Introduction When I first started using CHARMM over 20 years ago as a PhD student, I regularly came across references ...
Cambridge and Welwyn Garden City, UK, (January 4th, 2012) – Innovative software and services provider Cresset, and Optibrium, a provider of software solutions for drug discovery, today announce an agreement to collaborate on the development of next-generation platforms. The innovative companies will work together, combining unique approaches to help drug discovery projects quickly identify novel, potent compounds with a high chance of success downstream.
The collaboration will involve a two-way exchange of technologies: Optibrium’s ADME models, currently provided as a plug-in module for its StarDrop™ software platform, will be made available to users of Cresset’s desktop applications. Similarly, Cresset’s FieldAlign™ software, which helps chemists understand the three-dimensional structure-activity-relationship of their chemistry in order to design active compounds, will be made available as an optional plug-in module for StarDrop, which helps project teams to confidently target compounds with a good balance of properties for their therapeutic objectives.
Achieving a combination of potency with appropriate ADME and safety properties is essential to the discovery of high quality drug candidates. Cresset’s molecular field technology provides unique insight into the biological activity, properties and interactions of molecules, which enables biologically meaningful comparisons that are not limited by two-dimensional structure. Optibrium’s StarDrop platform helps to guide decisions on the design and selection of compounds by integrating in silico and experimentally measured properties using a unique multi-parameter optimisation approach, chemical space and Glowing Molecule™ visualisations and predictive modelling.
Dr. Matthew Segall, CEO of Optibrium, said, “We are very happy to be working with the team at Cresset. This collaboration furthers our aim to deliver leading edge in silico technologies directly to the desktop of all drug discovery scientists through StarDrop’s user friendly, interactive interface. The new FieldAlign module in StarDrop will bring a powerful 3D view of compound interactions that will complement StarDrop’s existing 2D QSAR models.”
Dr. Robert Scoffin, CEO of Cresset, added “This collaboration is an excellent opportunity for two companies to combine talents and technologies in order to offer a better product to our combined customers. This highlights the power of bringing together complementary technologies from leading-edge companies to better address problems in Drug Discovery.”
The technology shared under this collaboration will form new components in upcoming releases of Optibrium’s StarDrop and Cresset’s desktop applications. Full details of these exciting new developments will be announced soon.
 Absorption, Distribution, Metabolism and Elimination